8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C27H33FN8O2 — CID 59624329

IUPAC8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(CC(=O)[C@@H]4CCCN4)CC3)nn12
InChIInChI=1S/C27H33FN8O2/c28-19-14-29-11-9-20(19)34-27(38)23-15-31-26-22(32-17-7-8-17)13-25(35-36(23)26)33-18-5-3-16(4-6-18)12-24(37)21-2-1-10-30-21/h9,11,13-18,21,30,32H,1-8,10,12H2,(H,33,35)(H,29,34,38)/t16?,18?,21-/m0/s1
InChIKeyQEDXLBPNWZAKKU-IAYYMHMVSA-N
MW520.61 g/mol
LogP3.77
Rot. Bonds9

About 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624329) has the molecular formula C27H33FN8O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624329
Molecular FormulaC27H33FN8O2
Molecular Weight520.61 g/mol
Exact Mass520.27
IUPAC Name8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(CC(=O)[C@@H]4CCCN4)CC3)nn12
InChIInChI=1S/C27H33FN8O2/c28-19-14-29-11-9-20(19)34-27(38)23-15-31-26-22(32-17-7-8-17)13-25(35-36(23)26)33-18-5-3-16(4-6-18)12-24(37)21-2-1-10-30-21/h9,11,13-18,21,30,32H,1-8,10,12H2,(H,33,35)(H,29,34,38)/t16?,18?,21-/m0/s1
InChIKeyQEDXLBPNWZAKKU-IAYYMHMVSA-N
XLogP3.77
TPSA125.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (2-cyclohexyl-5-pyridin-2-yl-2H-pyrazol-3-yl)-amide
CID 53328447
N-[1-(cyclopentylmethyl)-3-pyridin-2-ylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329168
N-[1-(cyclohexylmethyl)-3-pyridin-2-ylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329169
6-[[1-(4-cyanophenyl)-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118139924
6-cyclopropyl-N-[1-(4-fluorophenyl)pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328249
6-cyclopropyl-N-[1-[(3-methylimidazol-4-yl)methyl]-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329351
N-{1-(4-Cyclopropyl-2-Fluorophenyl)-3-[1-(Propan-2-Yl)piperidin-4-Yl]-1h-Pyrazol-5-Yl}pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 68357894
US10077269, Example 6
CID 118863057
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024301
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283192
Tyk2-IN-5
CID 91809175

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624329) is 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(CC(=O)[C@@H]4CCCN4)CC3)nn12.
What is the InChIKey of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QEDXLBPNWZAKKU-IAYYMHMVSA-N. The full InChI is InChI=1S/C27H33FN8O2/c28-19-14-29-11-9-20(19)34-27(38)23-15-31-26-22(32-17-7-8-17)13-25(35-36(23)26)33-18-5-3-16(4-6-18)12-24(37)21-2-1-10-30-21/h9,11,13-18,21,30,32H,1-8,10,12H2,(H,33,35)(H,29,34,38)/t16?,18?,21-/m0/s1.
What are the key properties of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).